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Restore use of CUDA 11.0 in CI
2020-08-17
M
ark
Abraham
R
esto
r
e use
o
f
CUDA 1
1
.
0 in CI
commit
|
commitdiff
|
tree
2020-08-17
Paul
Bauer
Fi
x
clang-f
o
r
mat
commit
|
commitdiff
|
tree
2020-08-17
Mark Abr
a
ham
B
u
ild fewer unn
e
ce
s
sary SIMD k
e
rnels in CI
commit
|
commitdiff
|
tree
2020-08-16
P
a
scal
M
e
rz
Modular simulat
o
r
:
Don't wrap std::function i
n
unique_ptr
commit
|
commitdiff
|
tree
2020-08-14
Art
e
m Zhmurov
Fix DeviceStreamMan
a
ger tests
commit
|
commitdiff
|
tree
2020-08-12
Jeff Ham
m
on
d
implement AVX-512 sec
o
nd FMA detecti
o
n
commit
|
commitdiff
|
tree
2020-08-07
Mark Abr
a
ham
Fix relea
s
e build warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrg
a
n
g
Fix some minor typeset
t
ing issue
s
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
E
ric
I
r
rgang
Improve install docs l
i
nks
.
commit
|
commitdiff
|
tree
2020-07-31
Berk Hess
Mo
v
e
foreign potential ene
r
gy accumula
t
ion
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric Irrgang
Use GM
X
API CMake option guard for gmxapi t
a
rget d
e
c
l
aratio
n
.
commit
|
commitdiff
|
tree
2020-07-29
Kevin Boyd
Fix undefin
e
d behavior fl
a
g
g
e
d
by
U
B
SAN
commit
|
commitdiff
|
tree
2020-07-29
Art
e
m Zhmurov
R
eve
r
t
c++-17
f
eatures that are not supp
o
rte
d
by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-01
Roland Schulz
Simplify I
t
erators
commit
|
commitdiff
|
tree
2020-07-01
Paul Baue
r
Disable faili
n
g
b
uil
d
s
for ma
s
ter
branch
commit
|
commitdiff
|
tree
2020-06-26
Ro
l
a
n
d Schulz
M
KL NULL->
n
ullptr and remove
d
ead cod
e
commit
|
commitdiff
|
tree
2020-06-25
Mark
Ab
r
a
h
a
m
Restored t
h
e
co
m
ment
commit
|
commitdiff
|
tree
2020-06-25
Artem Zhmurov
Make cl_nbpa
r
am into a stru
c
t
commit
|
commitdiff
|
tree
2020-06-24
Ber
k
Hess
Add clas
s
Liste
d
Forces
commit
|
commitdiff
|
tree
2020-06-24
Berk
H
e
ss
Change grompp
d
i
sres cost to line
a
r
commit
|
commitdiff
|
tree
2020-06-24
Roland Schu
l
z
Fi
x
clFFT
b
uild without GMX_LOAD_PLU
G
INS
commit
|
commitdiff
|
tree
2020-06-23
B
e
rk
H
ess
A
d
d virtual site
wi
t
h
one co
n
str
u
cting a
t
om
commit
|
commitdiff
|
tree
2020-06-23
Kevin Boy
d
[WIP] Run regression t
e
sts under ASAN
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric
I
rrgang
Reformat pairs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Use Gromacs::gmx target to hint gmxapi
tests
.
commit
|
commitdiff
|
tree
2020-06-17
Erik Lindahl
Simplified uniform GPU se
l
ection in
CM
a
ke
commit
|
commitdiff
|
tree
2020-06-15
Erik Lindahl
Replace
trivalu
e
optio
n
s with plain boole
a
ns
commit
|
commitdiff
|
tree
2020-06-12
Artem Zhmu
r
ov
Repla
c
e compi
l
e_c
p
p_as_cu
d
a(
.
.
.
) wit
h
C
U
DA ru
n
time
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrg
a
ng
Compartmentalize job rules
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Make
S
D stuff priva
t
e for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmur
o
v
Make SD stuff private f
o
r
u
p
d
ate
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
Berk Hess
Rem
o
v
e
COM from SETTL
E
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Use moltype directly f
o
r obtainin
g
re
s
idu
e
AtomRanges
commit
|
commitdiff
|
tree
2020-06-04
Paul
B
auer
Add ability
t
o chose regressiont
e
st comm
i
t and
b
r
a
n
ch
commit
|
commitdiff
|
tree
2020-06-04
Ar
t
em Zh
m
ur
o
v
Cool quote
commit
|
commitdiff
|
tree
2020-06-03
Erik Lind
a
hl
Remov
e
'r
e
gist
e
r
'
stora
g
e class in clFFT
commit
|
commitdiff
|
tree
2020-06-03
Gilles Goua
i
ll
a
rd
e
t
nonbond
e
d-benchmark: run
c
o
mbrule=n
o
ne when the -all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul
B
au
e
r
A
d
d
function
to get residu
e
start an
d
end
commit
|
commitdiff
|
tree
2020-06-01
Ma
r
k Abra
h
am
F
i
x atomics confi
g
ure test
commit
|
commitdiff
|
tree
2020-05-29
Mark
A
b
raham
Make
C
ygw
i
n b
u
ild work
commit
|
commitdiff
|
tree
2020-05-28
M
.
E
r
i
c Irr
g
ang
Remov
e
unus
e
d (and broken
)
image from Docker image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhmurov
Remove
th
e
dependence on Constra
i
nts object
on
t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
P
a
ul Bauer
Fix clang-t
i
dy wa
r
ni
n
gs
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Moderni
z
e con
v
er
t
-tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul B
a
uer
Ad
d
t
e
st
s
for tool help ou
t
put
writi
n
g
commit
|
commitdiff
|
tree
2020-05-15
A
rtem Zhmurov
Unify CUDA and OpenCL lookup-table c
r
eation
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrga
n
g
Redu
c
e
c
onsole log output from sample_restra
i
nt
t
ests
.
commit
|
commitdiff
|
tree
2020-05-14
Be
r
k
H
e
s
s
Extract postProcessForceWithShiftForces()
commit
|
commitdiff
|
tree
2020-05-14
Paul Bauer
Avo
i
d
CI er
r
ors from overloading resou
r
c
es
commit
|
commitdiff
|
tree
2020-05-12
Berk
Hess
Extra
c
t
h
elper f
o
r
c
e buf
f
ers to a
s
eparate cl
a
ss
commit
|
commitdiff
|
tree
2020-05-12
Berk
H
e
ss
Refactor vi
r
t
u
al site in
t
erface
commit
|
commitdiff
|
tree
2020-05-12
Paul
B
auer
Fi
x
archiv
e
buil
d
commit
|
commitdiff
|
tree
2020-05-06
Pa
u
l B
a
uer
M
e
rge br
a
nch 'origin/release-2020' into master
commit
|
commitdiff
|
tree
2020-05-05
Paul Bauer
F
ix
c
o
pyright
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Use tes
t
c
o
n
version scrip
t
f
rom source
commit
|
commitdiff
|
tree
2020-05-04
Pa
u
l Bauer
F
i
x
inco
r
rect hea
d
er and linter scripts
commit
|
commitdiff
|
tree
2020-05-04
Pascal Merz
Cat
c
h errors in v-rescale and Parrinello-Ra
h
man checkpo
i
nti
n
g
commit
|
commitdiff
|
tree
2020-05-01
Paul Bauer
Prepare for
2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
GROMA
C
S
v
e
r
sion
2
020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Ba
u
e
r
Prin
t
ba
s
e commit for sou
r
ce linters
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Bauer
Fix incorrect
header and linter scripts
commit
|
commitdiff
|
tree
2020-04-30
Mark Abra
h
am
Re
m
ove bundled FindCUDA
.
cm
a
ke
commit
|
commitdiff
|
tree
2020-04-30
P
a
ul Bauer
Disallow combination of gcc > 9 and IBM_VS
X
commit
|
commitdiff
|
tree
2020-04-30
M
a
r
k Abraham
Fix compiler flag reporti
n
g
commit
|
commitdiff
|
tree
2020-04-29
Mark Ab
r
aham
Upda
t
e cmake version for docs
c
ontainer
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Print base
c
o
m
mit for sour
c
e l
i
nters
commit
|
commitdiff
|
tree
2020-04-29
Paul B
a
uer
Use
test conve
r
sion s
c
ript from source
commit
|
commitdiff
|
tree
2020-04-29
Mark
A
br
a
ham
Ba
s
eline com
m
it
commit
|
commitdiff
|
tree
2020-04-27
Paul Baue
r
B
u
ild p
y
tho
n
p
a
ckage
f
o
r docume
n
t
a
tion builds
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix warning
for return typ
e
commit
|
commitdiff
|
tree
2020-04-27
Paul Ba
u
er
Fi
x
bug in s
o
urce verification
o
n
Windows
commit
|
commitdiff
|
tree
2020-04-25
Paul Bau
e
r
Use br
a
nch point
a
l
so fo
r
form
a
t
an
d
copyright check
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgang
Note CUD
A
bu
i
lds i
n
job
n
ames
.
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Make clang-tid
y
s
c
ript m
o
re r
o
bus
t
commit
|
commitdiff
|
tree
2020-04-23
P
aul
B
a
uer
Fix pa
r
allel test
i
ng
commit
|
commitdiff
|
tree
2020-04-23
Mark
Ab
r
aham
Fix warnings for
no-mpi bu
i
ld
commit
|
commitdiff
|
tree
2020-04-22
Paul Bau
e
r
Copy of
C
I from maste
r
to 2020
commit
|
commitdiff
|
tree
2020-04-17
Ch
r
istian
B
lau
proposed
f
ix for redmine
b
ug #3
4
03
commit
|
commitdiff
|
tree
2020-04-17
Paul
Baue
r
F
ix
c
h
eck s
o
u
rce not parsing errors and warning
s
corre
c
tly
commit
|
commitdiff
|
tree
2020-04-16
Mark Abraha
m
In
t
roduce
GMX_USE_SIMD_KERN
E
LS cma
k
e o
p
tio
n
commit
|
commitdiff
|
tree
2020-04-16
P
aul
B
auer
Use GPU resou
r
ce
s
for build ty
p
es ag
a
in
commit
|
commitdiff
|
tree
2020-04-15
M
.
E
r
ic
I
rrgang
Change defa
u
lt C
M
ake version to 3
.
13
.
0 for CI images
.
commit
|
commitdiff
|
tree
2020-04-14
Mark Abr
a
ham
Fix more clang war
n
i
n
gs
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric
Irrgang
Fix invalid
g
itlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-04-13
Paul Bauer
Fix clang-
t
idy script a
n
d
c
ode issue
commit
|
commitdiff
|
tree
2020-04-12
Szilárd
P
á
l
l
Fix
clang 10 -
W
implici
t
-int-float-c
o
nversion warnings
commit
|
commitdiff
|
tree
2020-04-12
Mark
A
braham
Finish removing ENCAD
shifts and
t
able gene
r
ation
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Up
d
ate to cl
a
ng-tid
y
-9
commit
|
commitdiff
|
tree
2020-04-10
C
h
ri
s
to
p
h Jungh
a
n
s
cma
k
e: fix
e
xport
e
d target
commit
|
commitdiff
|
tree
2020-04-06
Paul
Bau
e
r
Add
A
MD
i
mage buil
d
, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irrga
n
g
Mo
d
ernize some Python subpr
o
ce
s
s
calls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgang
U
pdate s
c
ripts
for all of th
e
r
equested pre-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
E
r
ic Irrgang
Comp
a
r
tmen
t
alize hpccm build stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Be friendlier w
.
r
.
t
.
li
n
k
c
hecke
r
.
commit
|
commitdiff
|
tree
2020-03-23
Paul
Bauer
Fix release bui
l
ds on Gitlab
w
ith regre
s
sio
n
tests
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Irrgang
N
ormalize some
mor
e
j
ob nam
e
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrga
n
g
S
i
mplif
y
a
rchive
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
r
gang
Remove redu
n
dant jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric Irrgang
F
i
x dupl
i
c
a
te variables p
a
ramet
e
r
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irr
g
ang
Ad
d
req
u
ired Inf
r
astru
c
ture for Gitl
a
b merges
commit
|
commitdiff
|
tree
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